mirror of https://github.com/abinit/abinit.git
50 lines
1.0 KiB
Plaintext
50 lines
1.0 KiB
Plaintext
#################################################################
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# Test the use of useylm=1 for NCPPs with all KB energies #
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# being negative. LiH molecule. MR 2021 #
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#################################################################
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# Unit cell
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acell 3*10.0
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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ntypat 2
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znucl 1 3
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natom 2
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typat 1 2
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xcart
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0.00000000 0.00000000 0.00000000
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3.03 0.0 0.0
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#k-points and bands
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kpt 0 0 0
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nband 4
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#Convergence parameters
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useylm 1
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toldff 1.d-3
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diemac 2.0
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ecut 20.0
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nstep 100
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#Exchange-correlation functional
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ixc 7
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
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pseudos "H.psp8, Li.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t75.abo, tolnlines = 5, tolabs = 1.e-06, tolrel = 1.e-08, fld_options= -medium;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Royo
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#%% keywords =
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#%% description = LiH molecule in a big box
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#%%<END TEST_INFO>
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